5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decane
- Formula: C38H62
- Molecular weight: 518.8989
- IUPAC Standard InChI: InChI=1S/C38H62/c1-11-15-27-37(28-16-12-2,33-23-19-31(20-24-33)35(5,6)7)38(29-17-13-3,30-18-14-4)34-25-21-32(22-26-34)36(8,9)10/h19-26H,11-18,27-30H2,1-10H3
- IUPAC Standard InChIKey: DMHYTJAITPRFFD-UHFFFAOYSA-N
- CAS Registry Number: 85668-76-4
- Chemical structure:
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -245. | kJ/mol | Semi | Stewart, 2004 | |
| ΔfH°gas | -351. ± 3. | kJ/mol | Ccb | Kratt, Beckhaus, et al., 1983 | ΔHfussion = 10.3±0.1 kcal/mol at 112°C; ALS |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°solid | -571.3 ± 2.2 | kJ/mol | Ccb | Kratt, Beckhaus, et al., 1983 | ΔHfussion = 10.3±0.1 kcal/mol at 112°C; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -23242.7 ± 2.2 | kJ/mol | Ccb | Kratt, Beckhaus, et al., 1983 | ΔHfussion = 10.3±0.1 kcal/mol at 112°C; Corresponding ΔfHºsolid = -571.37 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of solid
| Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 805.5 | 298. | Kratt, Beckhaus, et al., 1983, 2 | Cp given as 0.371 cal/g*K.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tfus | 385. | K | N/A | Kratt, Beckhaus, et al., 1983, 2 | Uncertainty assigned by TRC = 1. K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔsubH° | 221. | kJ/mol | E | Kratt, Beckhaus, et al., 1983 | ΔHfussion = 10.3±0.1 kcal/mol at 112°C; ALS |
| ΔsubH° | 220.3 | kJ/mol | N/A | Kratt, Beckhaus, et al., 1983 | DRB |
Enthalpy of fusion
| ΔfusH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 43.1 | 386. | DSC | Kratt, Beckhaus, et al., 1983, 2 | AC |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Stewart, 2004
Stewart, J.J.P.,
Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation,
J. Mol. Model, 2004, 10, 1, 6-10, https://doi.org/10.1007/s00894-003-0157-6
. [all data]
Kratt, Beckhaus, et al., 1983
Kratt, G.; Beckhaus, H.D.; Bernlohr, W.; Ruchardt, C.,
Thermolabile kohlenwasserstoffe. XVII. Verbrennungsenthalpie und bildungsenthalpie von zehn sym.-tetraalkyl-1,2-diarylethanen,
Thermochim. Acta, 1983, 62, 279-194. [all data]
Kratt, Beckhaus, et al., 1983, 2
Kratt, G.; Beckhaus, H.D.; Bernioehr, W.; Ruechardt, C.,
Thermolabile hydrocarbons. XVII. Enthalpies of combustion and formation of ten sym-tetraalkyl-1,2-diarylethanes,
Thermochim. Acta, 1983, 62, 279-294. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid Tfus Fusion (melting) point ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔfusH Enthalpy of fusion ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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